(1S,5R)-3-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 686844
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c2c(nc(n1)C)onc2C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C17H23N5O3/c1-10-14-15(18-11(2)19-16(14)25-20-10)21-8-12-4-5-13(9-21)22(17(12)23)6-7-24-3/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: ARJYKWGTZMLCCF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1478442
• LogD (pH = 7.4): 1.1479542
• Log P: 1.1479557
• 摩尔折射率: 92.9908 cm^3
• 极化性: 34.97185 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.2
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4